Crystallography Open Database

Information card for entry 4108416

Preview

Coordinates	4108416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl2 O2
Calculated formula	C20 H18 Cl2 O2
SMILES	Clc1ccc(cc1)C(=O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1C(=O)c1ccc(Cl)cc1.Clc1ccc(cc1)C(=O)[C@H]1[C@H](C)[C@@H](C)[C@@H]1C(=O)c1ccc(Cl)cc1
Title of publication	Efficient Visible Light Photocatalysis of [2+2] Enone Cycloadditions
Authors of publication	Michael A. Ischay; Mary E. Anzovino; Juana Du; Tehshik P. Yoon
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12886 - 12887
a	8.4 ± 0.004 Å
b	9.951 ± 0.005 Å
c	11.472 ± 0.007 Å
α	84.65 ± 0.03°
β	71.48 ± 0.03°
γ	70.1 ± 0.03°
Cell volume	854.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4108416.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108416.cif
56770	2012-05-15	cif/ Adding structures of 4108416 via cif-deposit CGI script.	4108416.cif